Drug repurposing is a promising strategy in which already approved drugs are explored for their alternate indications. It saves time and money which is involved in the development of new chemical entities as behaviour of a molecule in a large number of populations is already known. Virtual screening could play a significant role in the identification of potential repurposing candidates using high-performance computational techniques. A number of virtual methods like molecular docking, molecular dynamics, quantitative structure activity relationship (QSAR), etc. are available for the identification. Recently, researchers have also used pharmacovigilance data to identify promising drug repurposing candidates. This chapter starts with introduction to drug repurposing and its importance along with various approaches which are being used. The commonly used databases/software along with steps involved are also discussed.

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Drug Repurposing and Virtual Screening

  • Ruchika Sharma,
  • Sweta Roy,
  • Anoop Kumar

摘要

Drug repurposing is a promising strategy in which already approved drugs are explored for their alternate indications. It saves time and money which is involved in the development of new chemical entities as behaviour of a molecule in a large number of populations is already known. Virtual screening could play a significant role in the identification of potential repurposing candidates using high-performance computational techniques. A number of virtual methods like molecular docking, molecular dynamics, quantitative structure activity relationship (QSAR), etc. are available for the identification. Recently, researchers have also used pharmacovigilance data to identify promising drug repurposing candidates. This chapter starts with introduction to drug repurposing and its importance along with various approaches which are being used. The commonly used databases/software along with steps involved are also discussed.